2-Methyl-3-methylidene-6-(3,7,12-trihydroxy-4,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid
| Internal ID | 4f8939de-4d0a-4c8b-ba03-b1faf7789211 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 2-methyl-3-methylidene-6-(3,7,12-trihydroxy-4,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O6/c1-14(16(3)27(34)35)7-8-15(2)18-9-10-19-23-22(31)13-20-17(4)21(30)11-12-28(20,5)24(23)25(32)26(33)29(18,19)6/h15-22,26,30-31,33H,1,7-13H2,2-6H3,(H,34,35) |
| InChI Key | FNVQVQLJUASNQK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H44O6 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-Methyl-3-methylidene-6-(3,7,12-trihydroxy-4,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a7115940-860e-11ee-8550-07eb7779a5a0.jpg "2D Structure of 2-Methyl-3-methylidene-6-(3,7,12-trihydroxy-4,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.6889 | 68.89% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8251 | 82.51% |
| OATP2B1 inhibitior | - | 0.5740 | 57.40% |
| OATP1B1 inhibitior | + | 0.8406 | 84.06% |
| OATP1B3 inhibitior | - | 0.2320 | 23.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5803 | 58.03% |
| BSEP inhibitior | - | 0.5395 | 53.95% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5172 | 51.72% |
| CYP3A4 substrate | + | 0.6801 | 68.01% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.9058 | 90.58% |
| CYP3A4 inhibition | - | 0.7496 | 74.96% |
| CYP2C9 inhibition | - | 0.9294 | 92.94% |
| CYP2C19 inhibition | - | 0.9004 | 90.04% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.9418 | 94.18% |
| CYP2C8 inhibition | - | 0.6631 | 66.31% |
| CYP inhibitory promiscuity | - | 0.9369 | 93.69% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6919 | 69.19% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.9401 | 94.01% |
| Skin irritation | + | 0.7751 | 77.51% |
| Skin corrosion | - | 0.9411 | 94.11% |
| Ames mutagenesis | - | 0.6878 | 68.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5101 | 51.01% |
| skin sensitisation | - | 0.8085 | 80.85% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8393 | 83.93% |
| Acute Oral Toxicity (c) | IV | 0.4317 | 43.17% |
| Estrogen receptor binding | + | 0.6392 | 63.92% |
| Androgen receptor binding | + | 0.7311 | 73.11% |
| Thyroid receptor binding | + | 0.6637 | 66.37% |
| Glucocorticoid receptor binding | + | 0.7374 | 73.74% |
| Aromatase binding | + | 0.6693 | 66.93% |
| PPAR gamma | + | 0.5396 | 53.96% |
| Honey bee toxicity | - | 0.7808 | 78.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.96% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.38% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.10% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.98% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.25% | 93.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.64% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.89% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.37% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.62% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.49% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.31% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.07% | 91.07% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.02% | 92.78% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.59% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.26% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.66% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.93% | 92.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.90% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.77% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.62% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.61% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 54669997 |
| LOTUS | LTS0190076 |
| wikiData | Q104166581 |